2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane

C25H21F3O3 — CID 139859289

About 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane (PubChem CID 139859289) has the molecular formula C25H21F3O3 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane
• PubChem CID: 139859289
• Molecular Formula: C25H21F3O3
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.14
• IUPAC Name: 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane
• SMILES: COCCC1COC(c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1
• InChI: InChI=1S/C25H21F3O3/c1-29-9-8-17-14-30-25(31-15-17)20-7-6-18(22(26)12-20)4-2-16-3-5-19-11-23(27)24(28)13-21(19)10-16/h3,5-7,10-13,17,25H,8-9,14-15H2,1H3
• InChIKey: MQZXSNXUHSMYIO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane?

The IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane (CID 139859289) is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane.

What is the SMILES notation for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane?

The canonical SMILES for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane is COCCC1COC(c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane?

The InChIKey is MQZXSNXUHSMYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O3/c1-29-9-8-17-14-30-25(31-15-17)20-7-6-18(22(26)12-20)4-2-16-3-5-19-11-23(27)24(28)13-21(19)10-16/h3,5-7,10-13,17,25H,8-9,14-15H2,1H3.

What are the key properties of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane?

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane has a molecular weight of 426.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane is sourced from PubChem (CID 139859289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).